11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

C17H14ClFN4O2S — CID 53074348

IUPAC11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCCCn1c(=O)c2sccc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12
InChIInChI=1S/C17H14ClFN4O2S/c1-2-7-21-15(24)14-13(6-8-26-14)23-16(21)20-22(17(23)25)9-10-11(18)4-3-5-12(10)19/h3-6,8H,2,7,9H2,1H3
InChIKeyRIDDGWORWKDSGY-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.12
Rot. Bonds4

About 11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (PubChem CID 53074348) has the molecular formula C17H14ClFN4O2S and a molecular weight of 392.84 g/mol. Its IUPAC name is 11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.

Molecular Properties

Compound Name11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
PubChem CID53074348
Molecular FormulaC17H14ClFN4O2S
Molecular Weight392.84 g/mol
Exact Mass392.05
IUPAC Name11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCCCn1c(=O)c2sccc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12
InChIInChI=1S/C17H14ClFN4O2S/c1-2-7-21-15(24)14-13(6-8-26-14)23-16(21)20-22(17(23)25)9-10-11(18)4-3-5-12(10)19/h3-6,8H,2,7,9H2,1H3
InChIKeyRIDDGWORWKDSGY-UHFFFAOYSA-N
XLogP3.12
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione with MolForge

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Related Compounds

11-[(2-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074593
11-[(2-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074344
11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074346
12-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770572
11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074360
N-[(2S)-butan-2-yl]-2-[(2-chloro-6-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 92766486
11-[(3-chlorophenyl)methyl]-8-(3-methylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074364
11-[(2-chlorophenyl)methyl]-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074589
11-[2-(4-methylphenyl)-2-oxoethyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074704
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 53199387
11-[(4-bromophenyl)methyl]-8-[(4-ethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074570
11-[(3-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074542

Frequently Asked Questions

What is the IUPAC name of 11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The IUPAC name of 11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (CID 53074348) is 11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.
What is the SMILES notation for 11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The canonical SMILES for 11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is CCCn1c(=O)c2sccc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12.
What is the InChIKey of 11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The InChIKey is RIDDGWORWKDSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2S/c1-2-7-21-15(24)14-13(6-8-26-14)23-16(21)20-22(17(23)25)9-10-11(18)4-3-5-12(10)19/h3-6,8H,2,7,9H2,1H3.
What are the key properties of 11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione has a molecular weight of 392.84 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-chloro-6-fluorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is sourced from PubChem (CID 53074348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).